Interaction of elemental mercury with defective carbonaceous cluster
作者： Ping He , Xianbing Zhang , Xiaolong Peng , Xiumin Jiang , Jiang Wu
DOI: 10.1016/J.JHAZMAT.2015.07.017
关键词: Vacancy defect 、 Benzene 、 Cluster (physics) 、 Elemental mercury 、 High concentration 、 Mercury adsorption 、 Chlorine 、 Mercury (element) 、 Chemistry 、 Inorganic chemistry
摘要: The interaction of elemental mercury with defective carbonaceous clusters is investigated by the density-functional theory calculation. cluster represented seven-fused benzene ring and single atomic vacancy at surface. Also, non-defective surface employed for comparison. chlorine carried out to evaluate effect statured carbon neighboring sites on adsorption. results indicate that can promote activity its sites, has much larger adsorption energy than without chlorine. Cl atom improve surface, but very complex, which depends concentration. High concentration decreases because competes active mercury. Hence, we find be regarded as a potential functional group saturated rapidly decrease capture capacity.
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